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Molecule
Nitidine, Chloride
CAS: 13063-04-2 · C21H18ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13063-04-2
- Molecular Formula
- C21H18ClNO4
- Molecular Mass
- 383.83 g/mol
Identifiers
CAS Registry Number
13063-04-2
SMILES
COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5.[Cl-]
InChI Key
QLDAACVSUMUMOR-UHFFFAOYSA-M
InChI
InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Nitidine, Chloride Systematic Name
- [1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride (1:1) Synonym
- Nitidine, chloride Synonym
- [1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride Synonym
- NSC 146397 Synonym
- SML 0610 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.83 g/mol | CAS Common Chemistry |
| 383.83100000000013 g/mol | RDKit | |
| 383.831 g/mol | RDKit | |
| 383.828 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O(C1=CC=2C=[N+](C=3C(=CC=C4C=C5OCOC5=CC43)C2C=C1OC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QLDAACVSUMUMOR-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 283-286 °C | CAS Common Chemistry |
| Name | Nitidine, chloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 40.8 Ų | RDKit |
| LogP | 0.7205999999999995 | RDKit |
| 0.7206 | RDKit | |
| Molar Refractivity | 99.36300000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 383.0924357359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 383.83 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H18ClNO4.
